MMsINC Database Search


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MMsINC code: MMs02322930

Type: Tautomer
Formula: C₁₁H₁₄Cl₃N

SMILES:

Clc1ccc(cc1)C(Cl)CN(CCCl)C

InChI:

InChI=1/C11H14Cl3N/c1-15(7-6-12)8-11(14)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7791 kcal/mol

Physical Properties
Molecular Weight: 266.599 g/mol	logS: -3.52118	SlogP: 3.886	Reactive groups: 1

Topological Properties
Globularity: 0.0660624	Sterimol/B1: 2.42866	Sterimol/B2: 2.5691	Sterimol/B3: 4.94122
Sterimol/B4: 6.09414	Sterimol/L: 14.9444

Surface and Volume Properties
Accessible surface: 473.643	Positive charged surface: 219.689	Negative charged surface: 253.954	Volume: 238.25
Hydrophobic surface: 348.575	Hydrophilic surface: 125.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02322929
NCID-ZINC01690695